Gamess

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Description

GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation.

Availability

Version GAMESS US standard version (April 2008) without additional modules SIMO/MM, VB and NEO, but with supportive graphical utilities is in module gamess-us. Actual version (June 2011) is available in module "gamess-us-Jun11" only in 64 bit version with MPI support. Available modules:

gamess-us
gamess-us-Jun11
gamess-dec2014 - the most recent one

Use

Load module ("module ad gamess-us" or gamess-us-Jun11), licence is free, but every research group have to register at http://www.msg.chem.iastate.edu/gamess/License_Agreement.html (After resending us the answer to your registration, you will be allowed to use module.) Run script rungms with parameter name of input to run module. The module sets implicitly variable SCR to $SCRATCHDIR, so if you want to use different value, set it in the script of the task (and create directory, if it doesnt exist yet) before running rungms.

Documentation

Original documentation you can find in /software/gamess-us-Apr08/doc. Online version: http://www.msg.chem.iastate.edu/gamess/documentation.html

Supported platforms

Linux

Program administrator

meta@cesnet.cz

Homepage

http://www.msg.chem.iastate.edu/gamess/

Example

Copy input file for gamess "pokus.inp" (example file) into /home/poli29 (example of your home directory). Then just run "rungms" with one parameter – name of input. May you have problem with not having your own subdirectory in skirit frontend in /scratch as you have in the normal nodes. So in this case you have to set enviroment variable SCR in shell to an existing directory (gamess leave file *.dat (PUNCH) into it) .

$ module add gamess-us

$ cp /afs/ics.muni.cz/software/gamess-us-Apr08/tests/exam01.inp .

$ rungms exam01.inp >exam01.log 2>exam01.err

$ tail -20 exam01.log

TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%

440000 WORDS OF DYNAMIC MEMORY USED

EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jan 19 10:09:25 2009

DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server.



----------------------------------------

CPU timing information for all processes

========================================

0: 0.140008 + 0.024001 = 0.164009

1: 0.000000 + 0.004000 = 0.004000

----------------------------------------

ddikick.x: exited gracefully.

----- accounting info -----

Mon Jan 19 10:09:28 CET 2009

Files used on the master node skirit.ics.muni.cz were:

-rw-r--r-- 1 salvet users 1136 Jan 19 10:09 /scratch/salvet/job_12345.arien.ics.muni.cz/exam01.F05

-rw-r--r-- 1 salvet users 180020 Jan 19 10:09 /scratch/salvet/job_12345.arien.ics.muni.cz/exam01.F08

-rw-r--r-- 1 salvet users 1308928 Jan 19 10:09 /scratch/salvet/job_12345.arien.ics.muni.cz/exam01.F10

-rw-r--r-- 1 salvet users 14141 Jan 19 10:09 /scratch/salvet/job_12345.arien.ics.muni.cz/exam01.dat

0.0u 0.0s 0:05.56 1.2% 0+0k 0+0io 0pf+0w